3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine

C27H27N3 — CID 58162639

IUPAC3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1cccc(C)c1-c1nnc2c3ccccc3c3cc(CC(C)(C)C)ccc3n12
InChIInChI=1S/C27H27N3/c1-17-9-8-10-18(2)24(17)26-29-28-25-21-12-7-6-11-20(21)22-15-19(16-27(3,4)5)13-14-23(22)30(25)26/h6-15H,16H2,1-5H3
InChIKeyNPEIHVVVKSXWCE-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.91
Rot. Bonds2

About 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine

3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58162639) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58162639
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1cccc(C)c1-c1nnc2c3ccccc3c3cc(CC(C)(C)C)ccc3n12
InChIInChI=1S/C27H27N3/c1-17-9-8-10-18(2)24(17)26-29-28-25-21-12-7-6-11-20(21)22-15-19(16-27(3,4)5)13-14-23(22)30(25)26/h6-15H,16H2,1-5H3
InChIKeyNPEIHVVVKSXWCE-UHFFFAOYSA-N
XLogP6.91
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-bis(2,2-dimethylpropyl)imidazo[1,2-f]phenanthridine
CID 58163115
3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068576
7-(2,2-dimethylpropyl)-3-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[1,2-f]phenanthridine;ethane;propane
CID 144979771
7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068661
10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene
CID 58162571
CID 161026691
CID 161026691
3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123627943
7-methyl-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123439706
3-(4-methylnaphthalen-1-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123982801
5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 163422721
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 160881462

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58162639) is 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1cccc(C)c1-c1nnc2c3ccccc3c3cc(CC(C)(C)C)ccc3n12.
What is the InChIKey of 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is NPEIHVVVKSXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-17-9-8-10-18(2)24(17)26-29-28-25-21-12-7-6-11-20(21)22-15-19(16-27(3,4)5)13-14-23(22)30(25)26/h6-15H,16H2,1-5H3.
What are the key properties of 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 393.53 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58162639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).